2,6-difluorohepta-1,6-dien-3-one

C7H8F2O — CID 155476905

IUPAC2,6-difluorohepta-1,6-dien-3-one
SMILESC=C(F)CCC(=O)C(=C)F
InChIInChI=1S/C7H8F2O/c1-5(8)3-4-7(10)6(2)9/h1-4H2
InChIKeyWVUGIPUUVWTHPN-UHFFFAOYSA-N
MW146.14 g/mol
LogP2.30
Rot. Bonds4

About 2,6-difluorohepta-1,6-dien-3-one

2,6-difluorohepta-1,6-dien-3-one (PubChem CID 155476905) has the molecular formula C7H8F2O and a molecular weight of 146.14 g/mol. Its IUPAC name is 2,6-difluorohepta-1,6-dien-3-one.

Molecular Properties

Compound Name2,6-difluorohepta-1,6-dien-3-one
PubChem CID155476905
Molecular FormulaC7H8F2O
Molecular Weight146.14 g/mol
Exact Mass146.05
IUPAC Name2,6-difluorohepta-1,6-dien-3-one
SMILESC=C(F)CCC(=O)C(=C)F
InChIInChI=1S/C7H8F2O/c1-5(8)3-4-7(10)6(2)9/h1-4H2
InChIKeyWVUGIPUUVWTHPN-UHFFFAOYSA-N
XLogP2.30
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.14
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-difluorohepta-1,6-dien-3-one?
The IUPAC name of 2,6-difluorohepta-1,6-dien-3-one (CID 155476905) is 2,6-difluorohepta-1,6-dien-3-one.
What is the SMILES notation for 2,6-difluorohepta-1,6-dien-3-one?
The canonical SMILES for 2,6-difluorohepta-1,6-dien-3-one is C=C(F)CCC(=O)C(=C)F.
What is the InChIKey of 2,6-difluorohepta-1,6-dien-3-one?
The InChIKey is WVUGIPUUVWTHPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F2O/c1-5(8)3-4-7(10)6(2)9/h1-4H2.
What are the key properties of 2,6-difluorohepta-1,6-dien-3-one?
2,6-difluorohepta-1,6-dien-3-one has a molecular weight of 146.14 g/mol, XLogP of 2.30, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluorohepta-1,6-dien-3-one is sourced from PubChem (CID 155476905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).